Protein profile

PA3763

phosphoribosylformylglycinamidine synthase

Genome: NC_002516.2

Gene: purL PA3763 Structure source: AlphaFold UniProt Q9HXN2

Export view

Amino acids 1298

Annotations 7

Features 50

PDB binders 4

Druggability 0.427

Overview

Basic information about this protein and its source genome.

Accession: PA3763
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: purL PA3763
Status: annotated
Amino acids: 1298
Structure source: AlphaFold

6.3.5.3

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0046872 Binding to a metal ion. GO:0004642 Catalysis of the reaction: N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide + L-glutamine + ATP + H2O = 2-(formamido)-N(1)-(5-phospho-D-ribosyl)acetamidine + L-glutamate + ADP + 2 H+ + phosphate. GO:0006189 The chemical reactions and pathways resulting in the formation of IMP, inosine monophosphate, by the stepwise assembly of a purine ring on ribose 5-phosphate. GO:0006164 The chemical reactions and pathways resulting in the formation of a purine nucleotide, a compound consisting of nucleoside (a purine base linked to a deoxyribose or ribose sugar) esterified with a phosphate group at either the 3' or 5'-hydroxyl group of the sugar.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 51.163
Human E-value: 5.33e-08
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.427

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MLILRGAPALSAFRHGKLLEQLTQHVPAVTGLYAEFAHFADVTGALTADEEQVLARLLKYGPSVPVQEPSGRLFLVVPRFGTISPWSSKASDIARNCGLAKIDRLERGIAYYVQGELSESDAQQVAARLHDRMTQLVLDRLEGAAELFSHAQPRPLTAVDVLGGGRAALEKANVELGLALAEDEIDYLLKSFGELGRNPHDVELMMFAQANSEHCRHKIFNASWDIDGQAQDKSLFGMIKNTYEMNREGVLSAYKDNAAVIVGHVAGRFFPDPQTREYAASREPVQILMKVETHNHPTAIAPFPGASTGSGGEIRDEGATGRGAKPKAGLTGFTVSNLQIPGFEQPWEVPYGKPERIVTALDIMVEGPLGGAAFNNEFGRPALTGYFRTFEQKIATPHGEEVRGYHKPIMLAGGMGNIRDEHVQKGEISVGAKLIVLGGPAMLIGLGGGAASSMATGASSADLDFASVQRDNPEMERRCQEVIDRCWQLGERNPISFIHDVGAGGLSNALPELINDGGRGGRFELRAVPNDEPGMSPLEIWCNESQERYVLSVDAADFETFKAICERERCPFAVVGEAIEQRQLTVADSHFDNKPVDMPLEVLLGKAPRMHRAVTREAELGDDFDAAGLELQESVERVLRHPAVASKSFLITIGDRTITGLVARDQMVGPWQVPVADCAVTATSFDVYTGEAMAMGERTPLALLDAPASGRMAIGETVTNLAAARVGKLSDIKLSANWMAAAGHPGEDARLYDTVKAVGMELCPELGITIPVGKDSMSMKTRWQDNGEDKSVTSPVSLIVTGFAPVADVRQSLTPQLRLDKGETDLILIDLGRGKNRLGGSILAQVHGKLGRAVPDVDDAEDLKAFFAVIQGLNADGHILAYHDRSDGGLITSVLEMAFAGHCGVELNLDALADSREELAAVLFSEELGAVIQVREGATPEVLAQFSAAGLDDCVAVIGQPVNGYEINLNYNGETVYSAQRRILQRIWSETSYQIQRLRDNADCAEQEFDALLDEDNPGLSIKLSYDVNDDIAAPYIKKGVRPKVAILREQGVNGQVEMAAAFDRAGFAAIDVHMSDILAGRVDLDAFKGLVACGGFSYGDVLGAGEGWAKSILFNARARDGFQAFFARKDSFALGVCNGCQMMSNLHELIPGTEFWPHFVRNRSEQFEARVAMVQVQESSSIFLQGMAGSRLPIAIAHGEGHAEFESEEALLEADLSGCVSLRFVDNHGKVTEAYPANPNGSPRGITGLSSRDGRVTIMMPHPERVFRAVQNSWRPDDWQEDGGWLRMFRNARVWVD

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

6.3.5.3

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0046872 Binding to a metal ion.
GO:0004642 Catalysis of the reaction: N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide + L-glutamine + ATP + H2O = 2-(formamido)-N(1)-(5-phospho-D-ribosyl)acetamidine + L-glutamate + ADP + 2 H+ + phosphate.
GO:0006189 The chemical reactions and pathways resulting in the formation of IMP, inosine monophosphate, by the stepwise assembly of a purine ring on ribose 5-phosphate.
GO:0006164 The chemical reactions and pathways resulting in the formation of a purine nucleotide, a compound consisting of nucleoside (a purine base linked to a deoxyribose or ribose sugar) esterified with a phosphate group at either the 3' or 5'-hydroxyl group of the sugar.

Sequence Features

Domain/signature hits from InterPro and related databases.

50 records

Show feature table

Start	End	DB	Term	Name
984	1298	FunFam	G3DSA:3.40.50.880:FF:000008	Phosphoribosylformylglycinamidine synthase
3	1297	NCBIfam	TIGR01735	phosphoribosylformylglycinamidine synthase
3	1297	InterPro	IPR010073	Phosphoribosylformylglycinamidine synthase PurL
203	598	CDD	cd02203	PurL_repeat1
151	211	Gene3D	G3DSA:1.10.8.750	Phosphoribosylformylglycinamidine synthase, linker domain
836	966	Pfam	PF02769	AIR synthase related protein, C-terminal domain
836	966	InterPro	IPR010918	PurM-like, C-terminal domain
430	586	Pfam	PF02769	AIR synthase related protein, C-terminal domain
430	586	InterPro	IPR010918	PurM-like, C-terminal domain
823	1036	SUPERFAMILY	SSF56042	PurM C-terminal domain-like
823	1036	InterPro	IPR036676	PurM-like, C-terminal domain superfamily
212	418	Gene3D	G3DSA:3.30.1330.10	-
212	418	InterPro	IPR036921	PurM-like, N-terminal domain superfamily
1039	1297	SUPERFAMILY	SSF52317	Class I glutamine amidotransferase-like
1039	1297	InterPro	IPR029062	Class I glutamine amidotransferase-like
807	984	Gene3D	G3DSA:3.90.650.10	-
807	984	InterPro	IPR036676	PurM-like, C-terminal domain superfamily
430	612	SUPERFAMILY	SSF56042	PurM C-terminal domain-like
430	612	InterPro	IPR036676	PurM-like, C-terminal domain superfamily
617	805	FunFam	G3DSA:3.30.1330.10:FF:000005	Phosphoribosylformylglycinamidine synthase
35	148	Pfam	PF18076	Formylglycinamide ribonucleotide amidotransferase N-terminal
35	148	InterPro	IPR040707	Phosphoribosylformylglycinamidine synthase, N-terminal
995	1015	Coils	Coil	Coil
151	211	FunFam	G3DSA:1.10.8.750:FF:000002	Phosphoribosylformylglycinamidine synthase
153	218	SUPERFAMILY	SSF109736	FGAM synthase PurL, linker domain
169	218	Pfam	PF18072	Formylglycinamide ribonucleotide amidotransferase linker domain
169	218	InterPro	IPR041609	Phosphoribosylformylglycinamidine synthase, linker domain
1045	1294	CDD	cd01740	GATase1_FGAR_AT
807	983	FunFam	G3DSA:3.90.650.10:FF:000005	Phosphoribosylformylglycinamidine synthase
212	418	FunFam	G3DSA:3.30.1330.10:FF:000002	Phosphoribosylformylglycinamidine synthase
622	805	Gene3D	G3DSA:3.30.1330.10	-
622	805	InterPro	IPR036921	PurM-like, N-terminal domain superfamily
219	426	SUPERFAMILY	SSF55326	PurM N-terminal domain-like
219	426	InterPro	IPR036921	PurM-like, N-terminal domain superfamily
622	814	SUPERFAMILY	SSF55326	PurM N-terminal domain-like
622	814	InterPro	IPR036921	PurM-like, N-terminal domain superfamily
1045	1298	ProSiteProfiles	PS51273	Glutamine amidotransferase type 1 domain profile.
419	604	Gene3D	G3DSA:3.90.650.10	-
419	604	InterPro	IPR036676	PurM-like, C-terminal domain superfamily
1	150	SUPERFAMILY	SSF82697	PurS-like
1	150	InterPro	IPR036604	Phosphoribosylformylglycinamidine synthase subunit PurS-like superfamily
1	1298	Hamap	MF_00419	Phosphoribosylformylglycinamidine synthase [purL].
1	1298	InterPro	IPR010073	Phosphoribosylformylglycinamidine synthase PurL
677	960	CDD	cd02204	PurL_repeat2
1042	1297	Pfam	PF13507	CobB/CobQ-like glutamine amidotransferase domain
2	1297	PANTHER	PTHR10099	PHOSPHORIBOSYLFORMYLGLYCINAMIDINE SYNTHASE
419	604	FunFam	G3DSA:3.90.650.10:FF:000002	Phosphoribosylformylglycinamidine synthase
1042	1297	SMART	SM01211	GATase_5_2
985	1298	Gene3D	G3DSA:3.40.50.880	-
985	1298	InterPro	IPR029062	Class I glutamine amidotransferase-like

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

Legend High Medium Low

Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA3763	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
2				0.427

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

54 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ACP	2HRY	Q9X0X3	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	3UMM	P74881	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
FGR	2HS3	Q9X0X3	314.2 Da LogP -3.60 TPSA 174.7	1 viol.	✓ Clean	`C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CNC=O)O)O)…`
XE	4MGH	P74881	131.3 Da LogP 0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[Xe]`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL hits found through similar proteins.

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC105469665	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873852	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC12360002	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC12503599	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC13518964	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC4096224	0.754	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC105372833	0.737	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837	0.737	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC17107643	0.737	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551	0.737	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC31475423	0.726	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC5615251	0.700	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC5615253	0.700	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C…`
ZINC5615258	0.700	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC5615263	0.700	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C…`
ZINC31516918	0.692	446.4 Da LogP -1.33 TPSA 218.2	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n…`
ZINC1582675	0.689	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[…`
ZINC5486730	0.689	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[…`
ZINC5486734	0.689	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)…`
ZINC5486740	0.689	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.